ChemSpider 2D Image | Cefixime | C16H15N5O7S2

Cefixime

  • Molecular FormulaC16H15N5O7S2
  • Average mass453.450 Da
  • Monoisotopic mass453.041290 Da
  • ChemSpider ID4514923
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


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Featured data source



Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-2-((carboxymethoxy)imino)acetamido)-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
(6R,7R)-7-({(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(carboxymethoxy)imino]acetyl}amino)-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
(6R,7R)-7-({(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-[(carboxymethoxy)imino]acetyl}amino)-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carbonsäure [German] [ACD/IUPAC Name]
(6R,7R)-7-({(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-[(carboxymethoxy)imino]acetyl}amino)-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid [ACD/IUPAC Name]
(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(carboxymethyl)oxy]imino}acetyl]amino}-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
[6R-[6a,7b(Z)]]-7-[[(2-Amino-4-thiazolyl)[(carboxymethoxy)imino]acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid
5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2Z)-(2-amino-4-thiazolyl)((carboxymethoxy)imino)acetyl)amino)-3-ethenyl-8-oxo-, (6R,7R)-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-[(carboxymethoxy)imino]-1-oxoethyl]amino]-3-ethenyl-8-oxo-, (6R,7R)- [ACD/Index Name]
6R,7R)-7-({(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-[(carboxymethoxy)imino]ethanoyl}amino)-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Acide (6R,7R)-7-({(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(carboxyméthoxy)imino]acétyl}amino)-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ène-2-carboxylique [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5678 [DBID]
CL 284635 [DBID]
FR 17027 [DBID]
6025058 [DBID]
C06881 [DBID]
CL-284635 [DBID]
D00258 [DBID]
FK 027 [DBID]
FK-027 [DBID]
FR-17027 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.9±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.811
    Molar Refractivity: 105.6±0.5 cm3
    #H bond acceptors: 12
    #H bond donors: 5
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 2
    ACD/LogP: 1.00
    ACD/LogD (pH 5.5): -4.43
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.59
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 238 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 90.0±7.0 dyne/cm
    Molar Volume: 244.5±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                            
     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  0.12
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  762.93  (Adapted Stein & Brown method)
        Melting Pt (deg C):  335.42  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.01E-018  (Modified Grain method)
        Subcooled liquid VP: 3.35E-015 mm Hg (25 deg C, Mod-Grain method)
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  55.11
           log Kow used: 0.12 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1e+006 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines-acid
           Aromatic Amines-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.51E-026  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.093E-020 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.12  (KowWin est)
      Log Kaw used:  -23.647  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  23.767
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8636
       Biowin2 (Non-Linear Model)     :   0.7911
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6830  (weeks-months)
       Biowin4 (Primary Survey Model) :   4.2671  (hours-days  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0582
       Biowin6 (MITI Non-Linear Model):   0.0008
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.5351
     Ready Biodegradability Prediction:   NO
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  4.47E-013 Pa (3.35E-015 mm Hg)
      Log Koa (Koawin est  ): 23.767
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  6.72E+006 
           Octanol/air (Koa) model:  1.44E+011 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 136.4080 E-12 cm3/molecule-sec
          Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.941 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
          Half-Life =     0.218 Days (at 7E11 mol/cm3)
          Half-Life =      5.224 Hrs
       Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4693
          Log Koc:  3.671 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
        Rate constants can NOT be estimated for this structure!
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: 0.12 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.51E-026 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.263E+022  hours   (9.428E+020 days)
        Half-Life from Model Lake : 2.468E+023  hours   (1.028E+022 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  percent
        Total to Air:                0.00  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       5.79e-010       1.38         1000       
       Water     45.6            900          1000       
       Soil      54.3            1.8e+003     1000       
       Sediment  0.0886          8.1e+003     0          
         Persistence Time: 984 hr
    
    
    
    
                        

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